GENERAL INFO

Title: 000251642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12O2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1143.66445395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8637 0.6126 1.5686 1.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2330 -73.3654 -70.5028 -6.0900 8.1075 -5.6693

JOB |

Energies

Energy Value Units
SCF Done: -1143.66447287 Eh
Zero-point correction 0.164773 Eh
Thermal correction to Energy 0.176858 Eh
Thermal correction to Enthalpy 0.177802 Eh
Thermal correction to Gibbs Free Energy 0.126383 Eh
Sum of electronic and zero-point Energies -1143.499700 Eh
Sum of electronic and thermal Energies -1143.487615 Eh
Sum of electronic and thermal Enthalpies -1143.486670 Eh
Sum of electronic and thermal Free Energies -1143.538090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9447 0.5749 -1.5357 1.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3583 -74.4350 -69.9381 5.7761 8.9461 5.1731

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